PROPIEDADES ELECTRÓNICAS, MECÁNICAS Y TERMODINÁMICAS DE TITANITA (CaTiSiO5)
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Titanita, CaTiSiO5, esfeno, DFT, diseño computacionalResumen
Los cálculos computacionales son una herramienta que nos permite profundizar en las propiedades de los nanomateriales. En el presente trabajo de investigación, se diseñó computacionalmente y se estudiaron las propiedades de la titanita utilizando la teoría funcional de la densidad. Mediante los cálculos de la teoría funcional de la densidad se buscaron las condiciones óptimas usando la aproximación de gradiente generalizada en la forma de Perdew-BurkeErnzerhof revisado. Se estudia la estructura de bandas electrónicas en función de la energía. También se estudian módulos elásticos, ductilidad o fragilidad, anisotropía elástica, estabilidad mecánica y rigidez de materiales sólidos. La entalpía, la entropía y la energía libre se informaron a partir de las propiedades vibratorias de los materiales. Se investigaron la capacidad calorífica dependiente de la temperatura y la temperatura de Debye. Las propiedades electrónicas mostraron que dado el valor de band gap (2.927 eV), la titanita puede usarse como un semiconductor. Las propiedades mecánicas reflejaron que el material es anisotrópico. Este estudio proporciona propiedades de la titanita obtenidas teóricamente, donde se observa la posible aplicación de la titanita como un soporte o catalizador
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